3D structures mapped by conservation among orthologs

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL5088205		IC50	=	56.0	nM	384.42	CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)F	Homo sapiens	CHEMBL5049721	single protein format
CHEMBL5195653		IC50	=	60.0	nM	372.47	COC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1	Homo sapiens	CHEMBL5161247	single protein format
CHEMBL5205578		IC50	=	90.0	nM	392.89	COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)n2)ccn1	Homo sapiens	CHEMBL5161247	single protein format
CHEMBL4872886		IC50	=	120.0	nM	339.34	CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1	Homo sapiens	CHEMBL4829163	single protein format
CHEMBL5089410		IC50	=	410.0	nM	385.41	CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F	Homo sapiens	CHEMBL5049721	single protein format
CHEMBL388978		IC50	=	458.0	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4720544	single protein format
CHEMBL4092824		IC50	=	750.0	nM	349.43	Cc1cc(-c2cc(C(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1	Homo sapiens	CHEMBL5161247	single protein format
CHEMBL10		IC50	<	1000.0	nM	377.44	C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1	Homo sapiens	CHEMBL4602941	single protein format
CHEMBL4249925		Ki	=	160.0	nM	427.51	CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1	Homo sapiens	CHEMBL4235335	single protein format
CHEMBL4248525		Ki	=	660.0	nM	490.63	CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1	Homo sapiens	CHEMBL4235335	single protein format